Corin Wagen
@CorinWagen
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founder @RowanSci // ☧, husband/father, computational/organic chemist
Joined May 2019
IRCs are a key part of the mechanistic comp chem toolbox—and also a common source of frustration for scientists. We're excited to launch our IRC workflow and hopefully make these useful calculations less painful to run! Here's an IRC calculation for a Diels–Alder reaction:
Out now: intrinsic reaction coordinate (IRC) workflow! Synthesizing a new compound always requires a lot of reaction work. Intrinsic reaction coordinates can help scientists rationally design, optimize, and understand their reactions to improve selectivity, yield, and rates.
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RT @parker_mckee: Our @pillar_vc 2025 Moonshot competition is live! Receive up to $1M in funding for your startup or idea. Open to ALL curr…
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RT @RowanSci: Chemical reactions are often reduced to neat expressions like A + B → C + D, but this tidy notation masks the complexity of w…
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I've been curious for some time about what the early church thought about fasting, so I did a little lit review: (unrelated to chemistry or Rowan)
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RT @owl_posting: How do you make a 250x better vaccine at 1/10 the cost? Develop it in India. (Soham Sankaran, Ep #2) There's a lot of di…
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@RowanSci just got this lovely message ``` what(): Fatal Error: WRITE failed. Only some of the bytes were written! Error writing a full page, unit 97. ```
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RT @melodyskim: soooo i decided to make my husband an ai model… comment “recipe” if you want the weights 💌 #easyrecipe #pureRL #fypシ #local…
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RT @RowanSci: RDKit is the standard software for cheminformatics, but RDKit doesn’t integrate naturally with high-accuracy chemistry simula…
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RT @PatrickJBlum: ea-nāṣir got 5000 mina from hammurabi ventures to 'disrupt the ingot space with vertically integrated supply chains' re…
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@ChatableApps @JeanGalano not 100% sure what this means! we just haven't really done much in logP prediction yet, not hiding anything.
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@JeanGalano we do some logP predictions through our ADME/tox workflow, but nothing crazy sophisticated yet
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And, as of today, subscribing Rowan users can run pKBHX calculations. Here's what this looks like for the heterocycle shown above—the left HBA is decently stronger than the right one. This calculation took only 20 seconds to run... View this yourself:
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